N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

C24H22ClN3O2S2 — CID 41325600

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 41325600) has the molecular formula C24H22ClN3O2S2 and a molecular weight of 484.05 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 41325600
• Molecular Formula: C24H22ClN3O2S2
• Molecular Weight: 484.05 g/mol
• Exact Mass: 483.08
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide
• SMILES: COc1ccc(SCCC(=O)N(Cc2ccccn2)c2nc3c(C)c(Cl)ccc3s2)cc1
• InChI: InChI=1S/C24H22ClN3O2S2/c1-16-20(25)10-11-21-23(16)27-24(32-21)28(15-17-5-3-4-13-26-17)22(29)12-14-31-19-8-6-18(30-2)7-9-19/h3-11,13H,12,14-15H2,1-2H3
• InChIKey: CXEKVGLKGIQFLO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.05
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide (CID 41325600) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is COc1ccc(SCCC(=O)N(Cc2ccccn2)c2nc3c(C)c(Cl)ccc3s2)cc1.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is CXEKVGLKGIQFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S2/c1-16-20(25)10-11-21-23(16)27-24(32-21)28(15-17-5-3-4-13-26-17)22(29)12-14-31-19-8-6-18(30-2)7-9-19/h3-11,13H,12,14-15H2,1-2H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 484.05 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 41325600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).